ethyl 2-[3-[amino(hydroxy)methyl]-5-cyanoindazol-1-yl]acetate

C13H14N4O3 — CID 130322768

IUPACethyl 2-[3-[amino(hydroxy)methyl]-5-cyanoindazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(N)O)c2cc(C#N)ccc21
InChIInChI=1S/C13H14N4O3/c1-2-20-11(18)7-17-10-4-3-8(6-14)5-9(10)12(16-17)13(15)19/h3-5,13,19H,2,7,15H2,1H3
InChIKeyYZXSOTSASJXKJR-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.42
Rot. Bonds4

About ethyl 2-[3-[amino(hydroxy)methyl]-5-cyanoindazol-1-yl]acetate

ethyl 2-[3-[amino(hydroxy)methyl]-5-cyanoindazol-1-yl]acetate (PubChem CID 130322768) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 2-[3-[amino(hydroxy)methyl]-5-cyanoindazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[amino(hydroxy)methyl]-5-cyanoindazol-1-yl]acetate
PubChem CID130322768
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Nameethyl 2-[3-[amino(hydroxy)methyl]-5-cyanoindazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(N)O)c2cc(C#N)ccc21
InChIInChI=1S/C13H14N4O3/c1-2-20-11(18)7-17-10-4-3-8(6-14)5-9(10)12(16-17)13(15)19/h3-5,13,19H,2,7,15H2,1H3
InChIKeyYZXSOTSASJXKJR-UHFFFAOYSA-N
XLogP0.42
TPSA114.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-[amino(hydroxy)methyl]-5-bromoindazol-1-yl]acetate
CID 130322770
ethyl 2-(3-carbamoyl-6-cyanoindazol-1-yl)acetate
CID 130300163
ethyl 2-[4-(4-cyanophenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate
CID 90995777
ethyl 2-[5-[[2-(4-cyanoanilino)acetyl]amino]-3-methylpyrazol-1-yl]acetate
CID 126833774
2-methylpropyl 2-(5-bromo-3-cyanoindazol-1-yl)acetate
CID 130325086
ethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate
CID 63088722
ethyl 4-(4-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897439
ethyl 2-(6-amino-3-chloroindazol-1-yl)acetate
CID 19086725
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
CID 156725106
ethyl 2-(2-bromo-5-cyanophenyl)acetate
CID 134652096
ethyl 2-(2-chloro-4-cyano-N-ethylanilino)acetate
CID 63092304

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[amino(hydroxy)methyl]-5-cyanoindazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[amino(hydroxy)methyl]-5-cyanoindazol-1-yl]acetate (CID 130322768) is ethyl 2-[3-[amino(hydroxy)methyl]-5-cyanoindazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[amino(hydroxy)methyl]-5-cyanoindazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[amino(hydroxy)methyl]-5-cyanoindazol-1-yl]acetate is CCOC(=O)Cn1nc(C(N)O)c2cc(C#N)ccc21.
What is the InChIKey of ethyl 2-[3-[amino(hydroxy)methyl]-5-cyanoindazol-1-yl]acetate?
The InChIKey is YZXSOTSASJXKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-2-20-11(18)7-17-10-4-3-8(6-14)5-9(10)12(16-17)13(15)19/h3-5,13,19H,2,7,15H2,1H3.
What are the key properties of ethyl 2-[3-[amino(hydroxy)methyl]-5-cyanoindazol-1-yl]acetate?
ethyl 2-[3-[amino(hydroxy)methyl]-5-cyanoindazol-1-yl]acetate has a molecular weight of 274.28 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[amino(hydroxy)methyl]-5-cyanoindazol-1-yl]acetate is sourced from PubChem (CID 130322768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).